Skip to content

Make ase.calculators.emt.emt more consistent with Asap when asap_cutoff=True

username-removed-265766 requested to merge schiotz/ase:ase-emt-cutoff-fix2 into master

There was still a strange inconsistency in how the cutoff was handled. Also, changed the name of the parameter to the more descriptive asap_cutoff, since now it changes two details in the cutoff to make it more consistent with Asap.

The hard cutoff in EMT was handled in a pretty arbitrary way. It still is, but now it is the same arbitrary way as Asap, causing the results to be almost identical (when asap_cutoff=True).

This merge request replaces !334 (closed)

Merge request reports